REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jyj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ERDcRVSSFR VKENFDKARF SGTWYAMAKK DPEGLFLQDN IVAEFSVDET DATA SEQUENCE GQMSATAKGR VRLLNNLDVc ADMVGTFTDT EDPAKFKMKY HGVASFLQKG DATA SEQUENCE NDDHWIVDTD YDTYAVQYSc RLLNLDGTcA DSYSFVFSRD PNGLPPEAQK DATA SEQUENCE IVRQRQEELc LARQYRLIVH NGYc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 R N 1.396 121.910 120.500 0.023 0.000 2.649 2 R HA 0.403 4.743 4.340 -0.000 0.000 0.270 2 R C -0.660 175.666 176.300 0.043 0.000 1.105 2 R CA -0.251 55.869 56.100 0.033 0.000 1.193 2 R CB 0.236 30.558 30.300 0.036 0.000 1.120 2 R HN 0.143 nan 8.270 nan 0.000 0.561 3 D N 0.343 120.780 120.400 0.061 0.000 2.373 3 D HA 0.188 4.828 4.640 -0.000 0.000 0.227 3 D C -0.522 175.856 176.300 0.131 0.000 1.091 3 D CA -0.738 53.301 54.000 0.064 0.000 0.840 3 D CB 1.078 41.907 40.800 0.047 0.000 1.060 3 D HN 0.545 nan 8.370 nan 0.000 0.502 4 c N 4.299 122.956 118.600 0.095 0.000 2.778 4 c HA 0.285 4.855 4.570 -0.000 0.000 0.294 4 c C 0.995 175.035 174.090 -0.084 0.000 1.331 4 c CA -0.488 55.941 56.329 0.167 0.000 1.741 4 c CB -1.217 41.383 42.510 0.149 0.000 2.106 4 c HN 0.362 nan 8.230 nan 0.000 0.603 5 R N 0.693 121.064 120.500 -0.214 0.000 2.401 5 R HA 0.179 4.519 4.340 -0.000 0.000 0.299 5 R C 1.139 176.950 176.300 -0.814 0.000 1.064 5 R CA -0.186 55.712 56.100 -0.336 0.000 1.000 5 R CB 0.779 30.965 30.300 -0.191 0.000 0.973 5 R HN 0.148 nan 8.270 nan 0.000 0.438 6 V N 2.135 121.609 119.914 -0.734 0.000 2.380 6 V HA -0.303 3.817 4.120 -0.000 0.000 0.251 6 V C 2.169 178.008 176.094 -0.424 0.000 1.063 6 V CA 2.443 64.237 62.300 -0.843 0.000 1.055 6 V CB -0.501 31.179 31.823 -0.238 0.000 0.657 6 V HN 0.939 nan 8.190 nan 0.000 0.455 7 S N 0.577 116.148 115.700 -0.216 0.000 2.500 7 S HA -0.140 4.330 4.470 -0.000 0.000 0.239 7 S C 1.889 176.431 174.600 -0.097 0.000 0.989 7 S CA 1.246 59.404 58.200 -0.070 0.000 0.951 7 S CB -0.444 62.725 63.200 -0.052 0.000 0.759 7 S HN 0.762 nan 8.310 nan 0.000 0.523 8 S N 0.248 115.827 115.700 -0.201 0.000 2.517 8 S HA 0.302 4.772 4.470 -0.000 0.000 0.214 8 S C 0.323 174.980 174.600 0.095 0.000 0.991 8 S CA -0.853 57.305 58.200 -0.069 0.000 0.906 8 S CB -0.775 62.388 63.200 -0.061 0.000 0.789 8 S HN 0.514 nan 8.310 nan 0.000 0.513 9 F N 3.231 123.193 119.950 0.020 0.000 2.578 9 F HA 0.249 4.776 4.527 -0.000 0.000 0.381 9 F C 1.321 177.099 175.800 -0.036 0.000 1.069 9 F CA -0.923 57.074 58.000 -0.006 0.000 1.231 9 F CB 0.489 39.498 39.000 0.015 0.000 1.086 9 F HN -0.033 nan 8.300 nan 0.000 0.564 10 R N 2.291 122.872 120.500 0.135 0.000 2.531 10 R HA 0.537 4.877 4.340 -0.000 0.000 0.273 10 R C -0.444 175.847 176.300 -0.015 0.000 1.070 10 R CA -0.623 55.489 56.100 0.020 0.000 1.112 10 R CB 1.372 31.675 30.300 0.006 0.000 1.049 10 R HN 0.549 nan 8.270 nan 0.000 0.508 11 V N -1.384 118.483 119.914 -0.078 0.000 3.158 11 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 11 V C -0.609 175.435 176.094 -0.084 0.000 1.181 11 V CA -1.416 60.820 62.300 -0.105 0.000 1.054 11 V CB 1.659 33.342 31.823 -0.234 0.000 1.085 11 V HN 0.483 nan 8.190 nan 0.000 0.446 12 K N 1.822 122.171 120.400 -0.085 0.000 2.430 12 K HA 0.067 4.387 4.320 -0.000 0.000 0.280 12 K C 0.219 176.840 176.600 0.035 0.000 1.063 12 K CA 0.707 56.986 56.287 -0.013 0.000 1.071 12 K CB -0.185 32.321 32.500 0.011 0.000 0.899 12 K HN 0.916 nan 8.250 nan 0.000 0.473 13 E N 4.338 124.563 120.200 0.042 0.000 2.384 13 E HA -0.073 4.277 4.350 -0.000 0.000 0.266 13 E C -0.464 176.194 176.600 0.097 0.000 1.012 13 E CA 0.016 56.443 56.400 0.045 0.000 0.901 13 E CB 0.260 29.980 29.700 0.034 0.000 0.967 13 E HN 0.692 nan 8.360 nan 0.000 0.435 14 N N 2.958 121.705 118.700 0.078 0.000 2.716 14 N HA -0.291 4.449 4.740 -0.000 0.000 0.250 14 N C -0.481 175.120 175.510 0.153 0.000 1.033 14 N CA 0.879 53.980 53.050 0.086 0.000 0.727 14 N CB -1.773 36.748 38.487 0.057 0.000 0.950 14 N HN 0.487 nan 8.380 nan 0.000 0.541 15 F N 1.479 121.466 119.950 0.061 0.000 2.623 15 F HA -0.056 4.470 4.527 -0.000 0.000 0.386 15 F C 0.809 176.705 175.800 0.161 0.000 1.068 15 F CA 0.264 58.346 58.000 0.135 0.000 1.265 15 F CB 0.465 39.493 39.000 0.048 0.000 1.026 15 F HN 0.021 nan 8.300 nan 0.000 0.568 16 D N 6.675 126.685 120.400 -0.649 0.000 2.460 16 D HA 0.158 4.798 4.640 -0.000 0.000 0.232 16 D C 0.567 176.373 176.300 -0.824 0.000 1.079 16 D CA -0.399 53.229 54.000 -0.620 0.000 0.864 16 D CB 1.238 41.711 40.800 -0.546 0.000 1.048 16 D HN 0.648 nan 8.370 nan 0.000 0.523 17 K N 1.999 122.047 120.400 -0.587 0.000 2.044 17 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 17 K C 1.886 178.451 176.600 -0.057 0.000 1.049 17 K CA 1.613 57.760 56.287 -0.234 0.000 0.927 17 K CB 0.006 32.519 32.500 0.022 0.000 0.713 17 K HN 0.422 nan 8.250 nan 0.000 0.443 18 A N 1.817 124.578 122.820 -0.098 0.000 1.865 18 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 18 A C 2.080 179.622 177.584 -0.071 0.000 1.191 18 A CA 1.646 53.647 52.037 -0.061 0.000 0.623 18 A CB -0.516 18.432 19.000 -0.088 0.000 0.826 18 A HN 0.246 nan 8.150 nan 0.000 0.444 19 R N -2.383 118.000 120.500 -0.195 0.000 2.189 19 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 19 R C 1.690 178.052 176.300 0.104 0.000 1.092 19 R CA 1.289 57.259 56.100 -0.217 0.000 0.989 19 R CB -0.328 29.532 30.300 -0.733 0.000 0.876 19 R HN 0.610 nan 8.270 nan 0.000 0.457 20 F N 1.641 121.640 119.950 0.081 0.000 2.743 20 F HA 0.031 4.558 4.527 -0.000 0.000 0.297 20 F C 1.070 177.032 175.800 0.270 0.000 1.131 20 F CA -0.230 57.968 58.000 0.330 0.000 1.426 20 F CB 0.243 39.423 39.000 0.300 0.000 1.116 20 F HN -0.129 nan 8.300 nan 0.000 0.583 21 S N 0.188 116.004 115.700 0.194 0.000 2.580 21 S HA 0.534 5.004 4.470 -0.000 0.000 0.266 21 S C 0.510 175.095 174.600 -0.026 0.000 1.354 21 S CA 0.020 58.311 58.200 0.151 0.000 1.008 21 S CB 0.705 63.964 63.200 0.100 0.000 0.898 21 S HN 0.883 nan 8.310 nan 0.000 0.555 22 G N 0.501 109.299 108.800 -0.004 0.000 2.466 22 G HA2 0.056 4.016 3.960 -0.000 0.000 0.316 22 G HA3 0.056 4.016 3.960 -0.000 0.000 0.316 22 G C -0.531 174.243 174.900 -0.210 0.000 1.270 22 G CA -0.464 44.544 45.100 -0.153 0.000 0.982 22 G HN 1.147 nan 8.290 nan 0.000 0.506 23 T N 0.549 114.891 114.554 -0.354 0.000 2.817 23 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 23 T C -0.769 173.557 174.700 -0.622 0.000 0.964 23 T CA 0.546 62.402 62.100 -0.408 0.000 1.085 23 T CB 0.780 69.405 68.868 -0.405 0.000 0.921 23 T HN 0.497 nan 8.240 nan 0.000 0.502 24 W N 2.129 123.178 121.300 -0.417 0.000 2.781 24 W HA 0.481 5.141 4.660 -0.000 0.000 0.333 24 W C -1.137 175.234 176.519 -0.246 0.000 1.047 24 W CA -1.060 56.082 57.345 -0.338 0.000 1.236 24 W CB 1.209 30.327 29.460 -0.569 0.000 1.394 24 W HN 0.603 nan 8.180 nan 0.000 0.466 25 Y N 2.392 122.934 120.300 0.402 0.000 2.326 25 Y HA 0.529 5.079 4.550 -0.000 0.000 0.337 25 Y C 0.700 176.970 175.900 0.617 0.000 1.023 25 Y CA -1.025 57.270 58.100 0.326 0.000 1.143 25 Y CB 1.079 39.520 38.460 -0.032 0.000 1.183 25 Y HN 0.457 nan 8.280 nan 0.000 0.485 26 A N 4.865 128.171 122.820 0.809 0.000 2.396 26 A HA 0.275 4.595 4.320 -0.000 0.000 0.279 26 A C 0.656 178.545 177.584 0.508 0.000 1.165 26 A CA -0.358 52.009 52.037 0.551 0.000 0.824 26 A CB 0.191 19.459 19.000 0.446 0.000 1.100 26 A HN 0.843 nan 8.150 nan 0.000 0.516 27 M N 1.315 121.117 119.600 0.337 0.000 2.516 27 M HA 0.285 4.765 4.480 -0.000 0.000 0.259 27 M C 0.736 177.118 176.300 0.138 0.000 1.146 27 M CA 0.886 56.338 55.300 0.253 0.000 1.122 27 M CB -0.832 31.892 32.600 0.207 0.000 1.341 27 M HN 0.842 nan 8.290 nan 0.000 0.478 28 A N 0.388 123.278 122.820 0.117 0.000 2.604 28 A HA 0.706 5.026 4.320 -0.000 0.000 0.295 28 A C -0.952 176.712 177.584 0.134 0.000 1.067 28 A CA -0.727 51.371 52.037 0.101 0.000 0.683 28 A CB 2.318 21.337 19.000 0.032 0.000 1.281 28 A HN 0.117 nan 8.150 nan 0.000 0.407 29 K N 1.071 121.538 120.400 0.112 0.000 2.523 29 K HA 0.455 4.775 4.320 -0.000 0.000 0.257 29 K C -1.582 174.877 176.600 -0.235 0.000 0.932 29 K CA -0.675 55.520 56.287 -0.152 0.000 0.812 29 K CB 1.835 34.088 32.500 -0.411 0.000 1.326 29 K HN 0.577 nan 8.250 nan 0.000 0.433 30 K N 3.710 123.780 120.400 -0.551 0.000 2.293 30 K HA 0.207 4.527 4.320 -0.000 0.000 0.267 30 K C -1.179 175.180 176.600 -0.402 0.000 1.010 30 K CA -0.295 55.593 56.287 -0.665 0.000 0.875 30 K CB 1.023 32.888 32.500 -1.057 0.000 1.106 30 K HN 0.676 nan 8.250 nan 0.000 0.450 31 D N 5.762 125.994 120.400 -0.280 0.000 2.304 31 D HA 0.278 4.918 4.640 -0.000 0.000 0.247 31 D C -1.986 174.237 176.300 -0.129 0.000 1.089 31 D CA -1.006 52.875 54.000 -0.199 0.000 0.910 31 D CB 1.457 42.169 40.800 -0.146 0.000 1.199 31 D HN 0.393 nan 8.370 nan 0.000 0.426 32 P HA 0.233 nan 4.420 nan 0.000 0.289 32 P C -0.558 176.723 177.300 -0.032 0.000 1.300 32 P CA -0.622 62.464 63.100 -0.024 0.000 0.828 32 P CB 1.382 33.116 31.700 0.055 0.000 1.235 33 E N -0.700 119.493 120.200 -0.012 0.000 2.413 33 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 33 E C 0.587 177.188 176.600 0.001 0.000 1.015 33 E CA 0.495 56.890 56.400 -0.007 0.000 0.916 33 E CB -0.379 29.321 29.700 0.000 0.000 0.947 33 E HN 0.782 nan 8.360 nan 0.000 0.440 34 G N 2.974 111.777 108.800 0.007 0.000 2.372 34 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.297 34 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.297 34 G C 0.075 174.997 174.900 0.037 0.000 1.005 34 G CA 0.444 45.560 45.100 0.026 0.000 1.173 34 G HN 0.423 nan 8.290 nan 0.000 0.511 35 L N -1.852 119.380 121.223 0.015 0.000 2.514 35 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 35 L C 1.136 178.067 176.870 0.103 0.000 1.223 35 L CA 0.246 55.091 54.840 0.008 0.000 0.864 35 L CB 0.351 42.386 42.059 -0.041 0.000 1.118 35 L HN 0.149 nan 8.230 nan 0.000 0.494 36 F N 2.151 122.057 119.950 -0.073 0.000 2.539 36 F HA 0.439 4.966 4.527 -0.000 0.000 0.277 36 F C 0.755 176.552 175.800 -0.006 0.000 0.925 36 F CA -0.402 57.581 58.000 -0.028 0.000 1.193 36 F CB 0.394 39.376 39.000 -0.031 0.000 1.128 36 F HN 0.330 nan 8.300 nan 0.000 0.740 37 L N 2.379 123.532 121.223 -0.117 0.000 2.418 37 L HA 0.081 4.421 4.340 -0.000 0.000 0.274 37 L C 0.813 177.636 176.870 -0.077 0.000 1.135 37 L CA -0.149 54.599 54.840 -0.153 0.000 0.870 37 L CB 1.111 43.239 42.059 0.116 0.000 1.154 37 L HN 0.388 nan 8.230 nan 0.000 0.462 38 Q N 2.839 122.569 119.800 -0.118 0.000 2.141 38 Q HA 0.018 4.358 4.340 -0.000 0.000 0.194 38 Q C -0.253 175.716 176.000 -0.051 0.000 0.975 38 Q CA 1.410 57.165 55.803 -0.080 0.000 0.834 38 Q CB 0.535 29.217 28.738 -0.093 0.000 0.916 38 Q HN 0.865 nan 8.270 nan 0.000 0.484 39 D N -2.896 117.472 120.400 -0.054 0.000 2.851 39 D HA 0.233 4.873 4.640 -0.000 0.000 0.339 39 D C -0.957 175.311 176.300 -0.054 0.000 1.347 39 D CA -0.435 53.524 54.000 -0.068 0.000 0.888 39 D CB -0.238 40.485 40.800 -0.129 0.000 1.431 39 D HN 0.110 nan 8.370 nan 0.000 0.509 40 N N -0.896 117.720 118.700 -0.140 0.000 2.725 40 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 40 N C -0.659 174.950 175.510 0.166 0.000 1.103 40 N CA 0.637 53.675 53.050 -0.020 0.000 0.707 40 N CB -1.172 37.355 38.487 0.067 0.000 1.043 40 N HN 0.485 nan 8.380 nan 0.000 0.553 41 I N 1.016 121.695 120.570 0.182 0.000 2.379 41 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 41 I C 0.520 176.884 176.117 0.412 0.000 1.063 41 I CA -0.238 61.217 61.300 0.258 0.000 1.351 41 I CB 1.002 39.142 38.000 0.234 0.000 1.410 41 I HN -0.242 nan 8.210 nan 0.000 0.505 42 V N 6.111 126.172 119.914 0.246 0.000 2.531 42 V HA 0.697 4.817 4.120 -0.000 0.000 0.301 42 V C 0.090 176.188 176.094 0.006 0.000 1.034 42 V CA -0.571 61.799 62.300 0.115 0.000 0.865 42 V CB 1.606 33.457 31.823 0.048 0.000 0.995 42 V HN 0.818 nan 8.190 nan 0.000 0.424 43 A N 3.474 126.274 122.820 -0.034 0.000 2.337 43 A HA 0.914 5.234 4.320 -0.000 0.000 0.329 43 A C -0.666 176.884 177.584 -0.058 0.000 1.146 43 A CA -0.577 51.416 52.037 -0.074 0.000 0.800 43 A CB 1.609 20.556 19.000 -0.088 0.000 1.220 43 A HN 0.796 nan 8.150 nan 0.000 0.472 44 E N 1.254 121.391 120.200 -0.105 0.000 2.182 44 E HA 0.588 4.938 4.350 -0.000 0.000 0.258 44 E C -1.825 174.739 176.600 -0.059 0.000 0.879 44 E CA -0.183 56.188 56.400 -0.048 0.000 0.754 44 E CB 0.458 30.110 29.700 -0.081 0.000 1.162 44 E HN 0.408 nan 8.360 nan 0.000 0.419 45 F N 2.172 122.133 119.950 0.017 0.000 2.399 45 F HA 0.592 5.119 4.527 0.000 0.000 0.334 45 F C 0.490 176.329 175.800 0.065 0.000 1.097 45 F CA -0.154 57.904 58.000 0.097 0.000 1.076 45 F CB 1.839 40.967 39.000 0.212 0.000 1.162 45 F HN 0.315 nan 8.300 nan 0.000 0.495 46 S N 1.176 117.012 115.700 0.226 0.000 2.651 46 S HA 0.736 5.206 4.470 -0.000 0.000 0.279 46 S C -1.561 173.132 174.600 0.156 0.000 1.148 46 S CA -0.811 57.475 58.200 0.143 0.000 0.837 46 S CB 2.348 65.588 63.200 0.066 0.000 1.138 46 S HN 0.458 nan 8.310 nan 0.000 0.478 47 V N 2.260 122.239 119.914 0.107 0.000 2.808 47 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 47 V C -1.783 174.350 176.094 0.064 0.000 1.099 47 V CA -0.791 61.567 62.300 0.097 0.000 0.920 47 V CB 1.930 33.807 31.823 0.090 0.000 1.014 47 V HN 1.066 nan 8.190 nan 0.000 0.425 48 D N 4.103 124.540 120.400 0.062 0.000 2.478 48 D HA 0.337 4.977 4.640 -0.000 0.000 0.263 48 D C 0.771 177.094 176.300 0.039 0.000 1.153 48 D CA -0.389 53.638 54.000 0.044 0.000 1.038 48 D CB 0.740 41.565 40.800 0.042 0.000 1.120 48 D HN 0.376 nan 8.370 nan 0.000 0.564 49 E N -0.753 119.465 120.200 0.030 0.000 2.209 49 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 49 E C 1.824 178.442 176.600 0.031 0.000 0.993 49 E CA 1.794 58.209 56.400 0.025 0.000 0.819 49 E CB -0.680 29.032 29.700 0.019 0.000 0.745 49 E HN 0.760 nan 8.360 nan 0.000 0.477 50 T N -3.271 111.307 114.554 0.038 0.000 3.118 50 T HA 0.158 4.508 4.350 -0.000 0.000 0.260 50 T C 1.480 176.214 174.700 0.057 0.000 1.139 50 T CA 0.999 63.125 62.100 0.044 0.000 1.085 50 T CB 0.142 69.038 68.868 0.047 0.000 0.934 50 T HN 0.234 nan 8.240 nan 0.000 0.518 51 G N 0.638 109.475 108.800 0.061 0.000 2.175 51 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 51 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 51 G C -0.154 174.812 174.900 0.110 0.000 0.982 51 G CA 0.145 45.291 45.100 0.076 0.000 0.641 51 G HN 0.862 nan 8.290 nan 0.000 0.527 52 Q N 0.300 120.165 119.800 0.108 0.000 2.304 52 Q HA 0.609 4.949 4.340 -0.000 0.000 0.260 52 Q C 0.606 176.690 176.000 0.140 0.000 0.965 52 Q CA -0.467 55.419 55.803 0.137 0.000 0.898 52 Q CB 0.443 29.251 28.738 0.118 0.000 1.196 52 Q HN 0.529 nan 8.270 nan 0.000 0.402 53 M N 3.156 122.856 119.600 0.167 0.000 2.277 53 M HA 0.359 4.839 4.480 -0.000 0.000 0.350 53 M C -1.023 175.486 176.300 0.348 0.000 1.180 53 M CA -0.009 55.403 55.300 0.187 0.000 1.103 53 M CB 1.093 33.695 32.600 0.004 0.000 1.577 53 M HN 0.795 nan 8.290 nan 0.000 0.459 54 S N 3.043 118.928 115.700 0.308 0.000 2.638 54 S HA 1.005 5.475 4.470 -0.000 0.000 0.274 54 S C -1.307 173.335 174.600 0.070 0.000 1.157 54 S CA -0.591 57.709 58.200 0.166 0.000 0.826 54 S CB 1.817 65.024 63.200 0.012 0.000 1.139 54 S HN 1.114 nan 8.310 nan 0.000 0.474 55 A N 0.608 123.322 122.820 -0.176 0.000 2.609 55 A HA 0.940 5.260 4.320 -0.000 0.000 0.291 55 A C -0.395 176.998 177.584 -0.318 0.000 1.096 55 A CA -0.354 51.451 52.037 -0.386 0.000 0.684 55 A CB 1.176 19.623 19.000 -0.922 0.000 1.282 55 A HN 1.895 nan 8.150 nan 0.000 0.412 56 T N -1.667 112.719 114.554 -0.280 0.000 2.906 56 T HA 0.952 5.302 4.350 -0.000 0.000 0.295 56 T C -0.398 174.196 174.700 -0.177 0.000 1.075 56 T CA -0.129 61.854 62.100 -0.194 0.000 1.005 56 T CB 1.755 70.547 68.868 -0.128 0.000 1.136 56 T HN 2.392 nan 8.240 nan 0.000 0.498 57 A N 1.565 124.315 122.820 -0.116 0.000 2.594 57 A HA 0.850 5.170 4.320 -0.000 0.000 0.295 57 A C -1.258 176.311 177.584 -0.025 0.000 1.071 57 A CA -1.200 50.795 52.037 -0.071 0.000 0.685 57 A CB 1.585 20.543 19.000 -0.070 0.000 1.285 57 A HN 1.177 nan 8.150 nan 0.000 0.405 58 K N 0.744 121.148 120.400 0.006 0.000 2.469 58 K HA 0.873 5.193 4.320 -0.000 0.000 0.254 58 K C -0.189 176.443 176.600 0.055 0.000 0.939 58 K CA -0.423 55.880 56.287 0.027 0.000 0.812 58 K CB 2.440 34.960 32.500 0.032 0.000 1.301 58 K HN 2.018 nan 8.250 nan 0.000 0.433 59 G N 1.117 109.940 108.800 0.039 0.000 2.313 59 G HA2 0.174 4.134 3.960 -0.000 0.000 0.296 59 G HA3 0.174 4.134 3.960 -0.000 0.000 0.296 59 G C -1.695 173.199 174.900 -0.009 0.000 1.356 59 G CA -1.216 43.909 45.100 0.041 0.000 0.833 59 G HN 0.462 nan 8.290 nan 0.000 0.552 60 R N -0.323 120.168 120.500 -0.015 0.000 2.347 60 R HA 0.486 4.826 4.340 -0.000 0.000 0.304 60 R C 0.388 176.598 176.300 -0.150 0.000 1.072 60 R CA -0.125 55.948 56.100 -0.045 0.000 0.980 60 R CB 1.064 31.353 30.300 -0.017 0.000 0.986 60 R HN 0.769 nan 8.270 nan 0.000 0.448 61 V N 0.557 120.337 119.914 -0.223 0.000 2.864 61 V HA 0.514 4.634 4.120 -0.000 0.000 0.314 61 V C -0.049 175.881 176.094 -0.274 0.000 1.073 61 V CA -1.252 60.763 62.300 -0.473 0.000 0.956 61 V CB 2.103 33.354 31.823 -0.953 0.000 1.023 61 V HN 0.698 nan 8.190 nan 0.000 0.435 62 R N 2.038 122.387 120.500 -0.252 0.000 2.429 62 R HA 0.264 4.604 4.340 -0.000 0.000 0.302 62 R C 0.609 176.957 176.300 0.079 0.000 1.268 62 R CA -0.400 55.676 56.100 -0.041 0.000 1.090 62 R CB 0.727 31.032 30.300 0.008 0.000 1.102 62 R HN 0.810 nan 8.270 nan 0.000 0.522 63 L N 3.481 124.757 121.223 0.089 0.000 1.961 63 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 63 L C 0.307 177.262 176.870 0.142 0.000 1.072 63 L CA 2.015 56.958 54.840 0.172 0.000 0.749 63 L CB -0.043 42.102 42.059 0.143 0.000 0.889 63 L HN 0.427 nan 8.230 nan 0.000 0.432 64 L N -1.426 119.848 121.223 0.085 0.000 2.303 64 L HA 0.338 4.678 4.340 -0.000 0.000 0.256 64 L C -0.580 176.317 176.870 0.046 0.000 1.034 64 L CA -0.729 54.148 54.840 0.062 0.000 0.832 64 L CB 1.306 43.389 42.059 0.039 0.000 1.403 64 L HN 0.464 nan 8.230 nan 0.000 0.419 65 N N 1.682 120.404 118.700 0.036 0.000 2.332 65 N HA -0.119 4.621 4.740 -0.000 0.000 0.274 65 N C 0.207 175.729 175.510 0.020 0.000 1.351 65 N CA 0.664 53.729 53.050 0.026 0.000 0.875 65 N CB -0.180 38.319 38.487 0.020 0.000 1.140 65 N HN 0.738 nan 8.380 nan 0.000 0.489 66 N N 0.542 119.253 118.700 0.017 0.000 2.828 66 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 66 N C -1.224 174.297 175.510 0.018 0.000 1.044 66 N CA 0.524 53.582 53.050 0.014 0.000 0.851 66 N CB -0.402 38.092 38.487 0.012 0.000 1.136 66 N HN 0.618 nan 8.380 nan 0.000 0.572 67 L N 2.100 123.337 121.223 0.023 0.000 2.318 67 L HA 0.476 4.816 4.340 -0.000 0.000 0.277 67 L C -0.875 176.015 176.870 0.032 0.000 1.008 67 L CA -0.083 54.774 54.840 0.028 0.000 0.846 67 L CB 1.180 43.257 42.059 0.029 0.000 1.220 67 L HN -0.011 nan 8.230 nan 0.000 0.423 68 D N 3.396 123.814 120.400 0.029 0.000 2.269 68 D HA 0.734 5.374 4.640 -0.000 0.000 0.244 68 D C -0.391 175.931 176.300 0.037 0.000 0.992 68 D CA 0.003 54.016 54.000 0.020 0.000 0.894 68 D CB 2.795 43.600 40.800 0.009 0.000 1.248 68 D HN 0.340 nan 8.370 nan 0.000 0.468 69 V N -2.278 117.654 119.914 0.029 0.000 3.120 69 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 69 V C -0.560 175.552 176.094 0.029 0.000 1.238 69 V CA -1.002 61.329 62.300 0.050 0.000 1.008 69 V CB 1.300 33.178 31.823 0.091 0.000 1.064 69 V HN 0.646 nan 8.190 nan 0.000 0.434 70 c N 3.003 121.631 118.600 0.047 0.000 2.527 70 c HA 0.917 5.487 4.570 -0.000 0.000 0.396 70 c C 0.829 174.940 174.090 0.036 0.000 1.289 70 c CA 0.767 57.119 56.329 0.039 0.000 2.047 70 c CB -0.314 42.229 42.510 0.055 0.000 2.568 70 c HN 1.475 nan 8.230 nan 0.000 0.573 71 A N 2.861 125.691 122.820 0.017 0.000 2.587 71 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 71 A C -1.502 176.097 177.584 0.025 0.000 1.087 71 A CA -0.487 51.567 52.037 0.029 0.000 0.692 71 A CB 1.068 20.097 19.000 0.048 0.000 1.291 71 A HN 0.772 nan 8.150 nan 0.000 0.407 72 D N 1.778 122.191 120.400 0.022 0.000 2.256 72 D HA 0.564 5.204 4.640 -0.000 0.000 0.240 72 D C -0.448 175.855 176.300 0.005 0.000 1.062 72 D CA -0.035 53.968 54.000 0.007 0.000 0.832 72 D CB 1.500 42.298 40.800 -0.004 0.000 1.135 72 D HN 0.345 nan 8.370 nan 0.000 0.484 73 M N 1.146 120.739 119.600 -0.012 0.000 2.724 73 M HA 0.526 5.006 4.480 -0.000 0.000 0.310 73 M C -0.390 175.821 176.300 -0.148 0.000 1.217 73 M CA -1.124 54.152 55.300 -0.039 0.000 0.894 73 M CB 2.028 34.647 32.600 0.032 0.000 1.719 73 M HN -0.008 nan 8.290 nan 0.000 0.479 74 V N 0.142 119.885 119.914 -0.285 0.000 2.760 74 V HA 0.888 5.008 4.120 -0.000 0.000 0.309 74 V C -0.067 175.787 176.094 -0.399 0.000 1.077 74 V CA -0.757 61.317 62.300 -0.378 0.000 0.910 74 V CB 2.165 33.678 31.823 -0.517 0.000 1.008 74 V HN 1.004 nan 8.190 nan 0.000 0.424 75 G N 1.485 110.062 108.800 -0.372 0.000 2.591 75 G HA2 0.694 4.654 3.960 -0.000 0.000 0.306 75 G HA3 0.694 4.654 3.960 -0.000 0.000 0.306 75 G C -0.987 173.555 174.900 -0.597 0.000 1.334 75 G CA -0.494 44.317 45.100 -0.482 0.000 0.981 75 G HN 0.565 nan 8.290 nan 0.000 0.491 76 T N 1.299 115.491 114.554 -0.603 0.000 2.879 76 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 76 T C -1.036 173.353 174.700 -0.518 0.000 0.993 76 T CA -0.180 61.660 62.100 -0.433 0.000 0.975 76 T CB 0.926 69.702 68.868 -0.155 0.000 0.981 76 T HN 0.297 nan 8.240 nan 0.000 0.439 77 F N 1.412 121.341 119.950 -0.034 0.000 2.421 77 F HA 0.538 5.065 4.527 0.000 0.000 0.337 77 F C 1.017 176.906 175.800 0.148 0.000 1.105 77 F CA -0.828 57.183 58.000 0.018 0.000 1.049 77 F CB 1.516 40.376 39.000 -0.234 0.000 1.139 77 F HN 0.311 nan 8.300 nan 0.000 0.479 78 T N 2.583 117.388 114.554 0.418 0.000 2.779 78 T HA 0.262 4.612 4.350 -0.000 0.000 0.280 78 T C -0.637 174.333 174.700 0.449 0.000 0.987 78 T CA -0.842 61.462 62.100 0.341 0.000 0.966 78 T CB 0.769 69.767 68.868 0.217 0.000 0.933 78 T HN 0.343 nan 8.240 nan 0.000 0.442 79 D N 2.489 123.115 120.400 0.377 0.000 2.361 79 D HA 0.383 5.023 4.640 -0.000 0.000 0.239 79 D C 0.914 177.253 176.300 0.065 0.000 1.200 79 D CA 0.061 54.196 54.000 0.226 0.000 0.915 79 D CB 0.683 41.594 40.800 0.186 0.000 1.170 79 D HN 0.628 nan 8.370 nan 0.000 0.444 80 T N -3.528 110.973 114.554 -0.088 0.000 2.831 80 T HA 0.333 4.682 4.350 -0.000 0.000 0.287 80 T C 0.855 175.494 174.700 -0.102 0.000 1.070 80 T CA -0.789 61.268 62.100 -0.071 0.000 1.010 80 T CB 1.192 70.003 68.868 -0.095 0.000 1.264 80 T HN 0.239 nan 8.240 nan 0.000 0.532 81 E N 0.257 120.408 120.200 -0.082 0.000 2.209 81 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 81 E C 0.158 176.687 176.600 -0.120 0.000 0.993 81 E CA 0.945 57.298 56.400 -0.079 0.000 0.819 81 E CB 0.055 29.717 29.700 -0.063 0.000 0.745 81 E HN 0.532 nan 8.360 nan 0.000 0.477 82 D N 0.032 120.318 120.400 -0.189 0.000 2.280 82 D HA 0.030 4.670 4.640 -0.000 0.000 0.243 82 D C -1.599 174.518 176.300 -0.305 0.000 1.129 82 D CA -2.376 51.479 54.000 -0.241 0.000 0.848 82 D CB 1.381 41.982 40.800 -0.332 0.000 1.107 82 D HN -0.135 nan 8.370 nan 0.000 0.471 83 P HA -0.094 nan 4.420 nan 0.000 0.223 83 P C 0.602 177.791 177.300 -0.185 0.000 1.144 83 P CA 0.607 63.632 63.100 -0.125 0.000 0.783 83 P CB 0.375 32.097 31.700 0.036 0.000 0.771 84 A N -0.874 121.764 122.820 -0.303 0.000 2.348 84 A HA 0.143 4.463 4.320 -0.000 0.000 0.224 84 A C 0.913 178.160 177.584 -0.561 0.000 1.227 84 A CA 0.103 51.897 52.037 -0.405 0.000 0.885 84 A CB -0.182 18.646 19.000 -0.285 0.000 0.933 84 A HN 0.114 nan 8.150 nan 0.000 0.506 85 K N -0.115 119.846 120.400 -0.732 0.000 2.274 85 K HA 0.635 4.955 4.320 -0.000 0.000 0.262 85 K C -1.605 174.657 176.600 -0.563 0.000 0.961 85 K CA -0.201 55.737 56.287 -0.583 0.000 0.833 85 K CB 1.330 33.373 32.500 -0.761 0.000 1.102 85 K HN 0.224 nan 8.250 nan 0.000 0.436 86 F N 0.830 120.934 119.950 0.257 0.000 2.640 86 F HA 0.455 4.982 4.527 -0.000 0.000 0.324 86 F C 0.095 176.126 175.800 0.384 0.000 1.077 86 F CA -1.164 57.020 58.000 0.306 0.000 0.965 86 F CB 1.319 40.527 39.000 0.347 0.000 1.351 86 F HN -0.004 nan 8.300 nan 0.000 0.487 87 K N 2.138 122.863 120.400 0.543 0.000 2.307 87 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 87 K C -1.112 175.711 176.600 0.371 0.000 0.973 87 K CA -0.348 56.169 56.287 0.383 0.000 0.846 87 K CB 1.915 34.569 32.500 0.257 0.000 1.100 87 K HN 0.718 nan 8.250 nan 0.000 0.438 88 M N 3.399 123.191 119.600 0.321 0.000 2.072 88 M HA 0.219 4.699 4.480 -0.000 0.000 0.331 88 M C -0.568 175.797 176.300 0.108 0.000 1.004 88 M CA -0.543 54.821 55.300 0.106 0.000 0.952 88 M CB 0.736 33.410 32.600 0.123 0.000 1.511 88 M HN 0.334 nan 8.290 nan 0.000 0.422 89 K N 5.826 126.218 120.400 -0.014 0.000 2.276 89 K HA 0.304 4.624 4.320 -0.000 0.000 0.285 89 K C -1.828 174.763 176.600 -0.015 0.000 1.062 89 K CA -0.308 55.976 56.287 -0.006 0.000 0.918 89 K CB 0.586 33.073 32.500 -0.022 0.000 1.055 89 K HN 0.687 nan 8.250 nan 0.000 0.477 90 Y N 1.335 121.584 120.300 -0.085 0.000 2.576 90 Y HA 0.636 5.186 4.550 0.000 0.000 0.346 90 Y C -0.950 174.916 175.900 -0.058 0.000 1.018 90 Y CA -1.074 56.936 58.100 -0.150 0.000 1.050 90 Y CB 1.147 39.520 38.460 -0.144 0.000 1.280 90 Y HN 0.791 nan 8.280 nan 0.000 0.474 91 H N -0.677 118.396 119.070 0.005 0.000 2.987 91 H HA 0.687 5.243 4.556 -0.000 0.000 0.316 91 H C -1.025 174.298 175.328 -0.008 0.000 1.380 91 H CA -1.057 54.943 56.048 -0.079 0.000 1.160 91 H CB 0.928 30.605 29.762 -0.143 0.000 1.865 91 H HN 1.090 nan 8.280 nan 0.000 0.521 92 G N -0.374 108.488 108.800 0.103 0.000 2.462 92 G HA2 0.434 4.394 3.960 -0.000 0.000 0.319 92 G HA3 0.434 4.394 3.960 -0.000 0.000 0.319 92 G C 0.981 175.945 174.900 0.107 0.000 1.171 92 G CA -0.532 44.596 45.100 0.048 0.000 0.920 92 G HN 1.173 nan 8.290 nan 0.000 0.499 93 V N -2.022 117.906 119.914 0.023 0.000 2.759 93 V HA 0.278 4.398 4.120 -0.000 0.000 0.256 93 V C 1.366 177.427 176.094 -0.056 0.000 1.080 93 V CA 1.268 63.582 62.300 0.024 0.000 1.101 93 V CB -1.101 30.722 31.823 0.000 0.000 0.698 93 V HN 0.872 nan 8.190 nan 0.000 0.477 94 A N 1.118 123.830 122.820 -0.180 0.000 2.260 94 A HA 0.594 4.914 4.320 -0.000 0.000 0.308 94 A C 1.464 178.809 177.584 -0.398 0.000 1.254 94 A CA 0.290 52.088 52.037 -0.398 0.000 0.874 94 A CB 0.955 19.428 19.000 -0.879 0.000 1.153 94 A HN 0.708 nan 8.150 nan 0.000 0.527 95 S N 2.251 117.824 115.700 -0.212 0.000 2.440 95 S HA -0.227 4.243 4.470 -0.000 0.000 0.240 95 S C 1.254 175.816 174.600 -0.063 0.000 1.014 95 S CA 1.893 60.027 58.200 -0.110 0.000 0.980 95 S CB -0.812 62.368 63.200 -0.033 0.000 0.775 95 S HN 1.269 nan 8.310 nan 0.000 0.499 96 F N 0.855 120.816 119.950 0.020 0.000 2.811 96 F HA 0.517 5.043 4.527 -0.000 0.000 0.301 96 F C 0.484 176.303 175.800 0.032 0.000 1.151 96 F CA -1.123 56.889 58.000 0.019 0.000 1.412 96 F CB -0.596 38.420 39.000 0.027 0.000 1.113 96 F HN 0.072 nan 8.300 nan 0.000 0.579 97 L N 1.167 122.269 121.223 -0.201 0.000 2.456 97 L HA 0.218 4.558 4.340 -0.000 0.000 0.257 97 L C 0.747 177.547 176.870 -0.117 0.000 1.162 97 L CA -0.796 54.015 54.840 -0.047 0.000 0.808 97 L CB 0.686 42.714 42.059 -0.052 0.000 1.136 97 L HN 0.140 nan 8.230 nan 0.000 0.466 98 Q N 2.252 121.855 119.800 -0.329 0.000 2.333 98 Q HA 0.060 4.400 4.340 -0.000 0.000 0.299 98 Q C -0.989 174.855 176.000 -0.260 0.000 1.067 98 Q CA 0.664 56.217 55.803 -0.417 0.000 0.943 98 Q CB 0.579 28.783 28.738 -0.889 0.000 1.233 98 Q HN 0.548 nan 8.270 nan 0.000 0.401 99 K N 1.493 121.725 120.400 -0.281 0.000 2.533 99 K HA 0.894 5.214 4.320 -0.000 0.000 0.272 99 K C -0.711 175.409 176.600 -0.799 0.000 0.985 99 K CA -0.640 55.315 56.287 -0.553 0.000 0.876 99 K CB 1.882 34.213 32.500 -0.282 0.000 1.452 99 K HN 0.737 nan 8.250 nan 0.000 0.439 100 G N 0.334 108.379 108.800 -1.259 0.000 2.360 100 G HA2 0.156 4.116 3.960 -0.000 0.000 0.276 100 G HA3 0.156 4.116 3.960 -0.000 0.000 0.276 100 G C -1.957 172.642 174.900 -0.502 0.000 1.256 100 G CA -0.859 43.819 45.100 -0.702 0.000 0.890 100 G HN 0.785 nan 8.290 nan 0.000 0.486 101 N N 0.315 118.984 118.700 -0.053 0.000 2.500 101 N HA 0.487 5.227 4.740 -0.000 0.000 0.291 101 N C -2.045 173.609 175.510 0.239 0.000 1.092 101 N CA -0.575 52.549 53.050 0.123 0.000 0.890 101 N CB 1.675 40.194 38.487 0.054 0.000 1.466 101 N HN 0.360 nan 8.380 nan 0.000 0.507 102 D N 1.377 121.980 120.400 0.338 0.000 2.433 102 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 102 D C -0.890 175.556 176.300 0.242 0.000 1.026 102 D CA -0.294 53.868 54.000 0.271 0.000 0.884 102 D CB 1.591 42.593 40.800 0.337 0.000 1.384 102 D HN 0.431 nan 8.370 nan 0.000 0.477 103 D N 0.046 120.520 120.400 0.123 0.000 2.399 103 D HA 0.133 4.773 4.640 -0.000 0.000 0.241 103 D C -0.246 176.170 176.300 0.194 0.000 1.133 103 D CA 0.599 54.694 54.000 0.157 0.000 0.890 103 D CB 0.452 41.205 40.800 -0.078 0.000 1.201 103 D HN 0.329 nan 8.370 nan 0.000 0.432 104 H N 0.976 120.254 119.070 0.347 0.000 3.177 104 H HA 0.277 4.833 4.556 0.000 0.000 0.314 104 H C -1.436 174.232 175.328 0.567 0.000 1.059 104 H CA -0.752 55.528 56.048 0.386 0.000 1.515 104 H CB 0.304 30.406 29.762 0.567 0.000 1.672 104 H HN 0.194 nan 8.280 nan 0.000 0.514 105 W N 5.749 127.015 121.300 -0.057 0.000 2.520 105 W HA 0.364 5.024 4.660 -0.000 0.000 0.323 105 W C -0.720 175.666 176.519 -0.221 0.000 1.062 105 W CA -1.213 56.095 57.345 -0.061 0.000 1.215 105 W CB 0.983 30.464 29.460 0.035 0.000 1.340 105 W HN 0.448 nan 8.180 nan 0.000 0.516 106 I N 4.628 125.116 120.570 -0.136 0.000 2.276 106 I HA 0.019 4.189 4.170 -0.000 0.000 0.290 106 I C 1.005 177.000 176.117 -0.204 0.000 1.109 106 I CA -0.477 60.596 61.300 -0.379 0.000 1.229 106 I CB 0.072 37.475 38.000 -0.994 0.000 1.452 106 I HN 0.220 nan 8.210 nan 0.000 0.497 107 V N 4.367 124.245 119.914 -0.059 0.000 2.343 107 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 107 V C 0.745 176.811 176.094 -0.046 0.000 1.051 107 V CA 1.732 64.018 62.300 -0.023 0.000 1.036 107 V CB -0.422 31.398 31.823 -0.005 0.000 0.654 107 V HN 0.793 nan 8.190 nan 0.000 0.451 108 D N -2.820 117.552 120.400 -0.046 0.000 2.683 108 D HA 0.493 5.133 4.640 -0.000 0.000 0.246 108 D C -0.903 175.338 176.300 -0.099 0.000 1.238 108 D CA 0.166 54.159 54.000 -0.011 0.000 0.759 108 D CB 2.149 43.026 40.800 0.127 0.000 1.349 108 D HN 0.083 nan 8.370 nan 0.000 0.426 109 T N 0.085 114.469 114.554 -0.284 0.000 2.843 109 T HA 0.370 4.720 4.350 -0.000 0.000 0.337 109 T C -1.579 172.671 174.700 -0.751 0.000 1.754 109 T CA -0.350 61.328 62.100 -0.704 0.000 1.052 109 T CB 0.892 69.516 68.868 -0.407 0.000 1.588 109 T HN 0.399 nan 8.240 nan 0.000 0.493 110 D N 1.339 121.251 120.400 -0.813 0.000 2.479 110 D HA 0.168 4.808 4.640 -0.000 0.000 0.218 110 D C 0.813 177.111 176.300 -0.003 0.000 1.177 110 D CA -0.161 53.671 54.000 -0.280 0.000 0.830 110 D CB -0.361 40.414 40.800 -0.042 0.000 1.014 110 D HN 0.657 nan 8.370 nan 0.000 0.503 111 Y N 0.812 121.183 120.300 0.119 0.000 3.062 111 Y HA -0.375 4.175 4.550 -0.000 0.000 0.481 111 Y C 1.249 177.217 175.900 0.114 0.000 1.129 111 Y CA 1.762 60.007 58.100 0.242 0.000 2.748 111 Y CB -1.682 36.858 38.460 0.133 0.000 0.834 111 Y HN 0.386 nan 8.280 nan 0.000 0.534 112 D N -1.470 119.038 120.400 0.181 0.000 2.395 112 D HA 0.251 4.891 4.640 -0.000 0.000 0.213 112 D C 1.068 177.382 176.300 0.025 0.000 1.110 112 D CA 1.177 55.191 54.000 0.024 0.000 0.835 112 D CB 0.008 40.829 40.800 0.034 0.000 0.965 112 D HN 0.474 nan 8.370 nan 0.000 0.505 113 T N -1.504 113.142 114.554 0.152 0.000 3.449 113 T HA 0.168 4.518 4.350 -0.000 0.000 0.268 113 T C -0.345 174.631 174.700 0.460 0.000 0.996 113 T CA 0.205 62.449 62.100 0.241 0.000 1.125 113 T CB 0.385 69.424 68.868 0.285 0.000 1.172 113 T HN 0.305 nan 8.240 nan 0.000 0.430 114 Y N 0.705 121.240 120.300 0.391 0.000 2.605 114 Y HA 0.881 5.431 4.550 0.000 0.000 0.343 114 Y C -1.342 174.657 175.900 0.164 0.000 1.036 114 Y CA -2.011 56.296 58.100 0.345 0.000 1.065 114 Y CB 1.343 39.902 38.460 0.166 0.000 1.288 114 Y HN 0.240 nan 8.280 nan 0.000 0.481 115 A N 1.461 124.307 122.820 0.043 0.000 2.547 115 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 115 A C -2.235 175.416 177.584 0.113 0.000 1.056 115 A CA -0.747 51.194 52.037 -0.160 0.000 0.688 115 A CB 1.546 20.154 19.000 -0.653 0.000 1.282 115 A HN 0.831 nan 8.150 nan 0.000 0.400 116 V N 3.096 123.066 119.914 0.093 0.000 2.407 116 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 116 V C -0.193 175.938 176.094 0.061 0.000 1.018 116 V CA -0.533 61.823 62.300 0.093 0.000 0.842 116 V CB 1.477 33.353 31.823 0.087 0.000 0.996 116 V HN 0.926 nan 8.190 nan 0.000 0.426 117 Q N 3.862 123.726 119.800 0.107 0.000 2.257 117 Q HA 0.535 4.875 4.340 -0.000 0.000 0.262 117 Q C -2.126 173.935 176.000 0.102 0.000 0.997 117 Q CA -0.573 55.272 55.803 0.070 0.000 0.873 117 Q CB 2.673 31.533 28.738 0.202 0.000 1.312 117 Q HN 0.748 nan 8.270 nan 0.000 0.450 118 Y N 0.190 120.399 120.300 -0.152 0.000 2.552 118 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 118 Y C -1.671 173.955 175.900 -0.458 0.000 1.094 118 Y CA -0.424 57.531 58.100 -0.241 0.000 1.028 118 Y CB 2.154 40.529 38.460 -0.141 0.000 1.321 118 Y HN 0.583 nan 8.280 nan 0.000 0.456 119 S N 4.437 119.301 115.700 -1.392 0.000 2.649 119 S HA 0.409 4.879 4.470 -0.000 0.000 0.274 119 S C -1.924 171.877 174.600 -1.331 0.000 1.176 119 S CA -0.544 56.886 58.200 -1.283 0.000 0.988 119 S CB 0.626 63.010 63.200 -1.360 0.000 1.071 119 S HN 0.921 nan 8.310 nan 0.000 0.478 120 c N 6.700 124.745 118.600 -0.925 0.000 2.251 120 c HA 0.562 5.132 4.570 -0.000 0.000 0.323 120 c C 1.516 175.422 174.090 -0.308 0.000 1.241 120 c CA -0.483 55.530 56.329 -0.527 0.000 1.601 120 c CB -0.674 41.679 42.510 -0.262 0.000 2.251 120 c HN 1.129 nan 8.230 nan 0.000 0.488 121 R N 2.312 122.692 120.500 -0.199 0.000 2.119 121 R HA 0.157 4.497 4.340 -0.000 0.000 0.222 121 R C -0.265 176.012 176.300 -0.039 0.000 1.088 121 R CA 0.721 56.782 56.100 -0.065 0.000 0.984 121 R CB 0.107 30.419 30.300 0.020 0.000 0.884 121 R HN 0.583 nan 8.270 nan 0.000 0.447 122 L N 0.541 121.734 121.223 -0.050 0.000 2.526 122 L HA 0.337 4.677 4.340 -0.000 0.000 0.263 122 L C -1.581 175.271 176.870 -0.030 0.000 0.943 122 L CA -0.787 54.036 54.840 -0.027 0.000 0.859 122 L CB 1.706 43.758 42.059 -0.011 0.000 1.313 122 L HN -0.226 nan 8.230 nan 0.000 0.406 123 L N 3.917 125.127 121.223 -0.022 0.000 2.399 123 L HA 0.501 4.841 4.340 -0.000 0.000 0.266 123 L C 0.442 177.304 176.870 -0.013 0.000 1.114 123 L CA 0.112 54.940 54.840 -0.020 0.000 0.804 123 L CB 0.780 42.828 42.059 -0.017 0.000 1.146 123 L HN 0.666 nan 8.230 nan 0.000 0.451 124 N N 1.170 119.863 118.700 -0.013 0.000 2.434 124 N HA 0.264 5.004 4.740 -0.000 0.000 0.266 124 N C 0.963 176.467 175.510 -0.011 0.000 1.223 124 N CA -0.436 52.608 53.050 -0.009 0.000 0.972 124 N CB 0.998 39.481 38.487 -0.006 0.000 1.207 124 N HN 0.472 nan 8.380 nan 0.000 0.525 125 L N 0.170 121.388 121.223 -0.008 0.000 2.456 125 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 125 L C 0.926 177.789 176.870 -0.011 0.000 1.148 125 L CA 0.845 55.680 54.840 -0.008 0.000 0.825 125 L CB -0.325 41.731 42.059 -0.005 0.000 0.937 125 L HN 0.543 nan 8.230 nan 0.000 0.450 126 D N -1.291 119.100 120.400 -0.014 0.000 2.363 126 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 126 D C 1.384 177.666 176.300 -0.029 0.000 1.093 126 D CA 0.619 54.608 54.000 -0.017 0.000 0.837 126 D CB 0.602 41.394 40.800 -0.013 0.000 0.948 126 D HN 0.181 nan 8.370 nan 0.000 0.507 127 G N 0.467 109.246 108.800 -0.034 0.000 2.258 127 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.233 127 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.233 127 G C 0.642 175.493 174.900 -0.082 0.000 1.006 127 G CA 0.417 45.483 45.100 -0.057 0.000 0.620 127 G HN 0.776 nan 8.290 nan 0.000 0.511 128 T N -1.579 112.942 114.554 -0.055 0.000 2.766 128 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 128 T C 0.870 175.562 174.700 -0.012 0.000 1.024 128 T CA 0.155 62.232 62.100 -0.039 0.000 1.018 128 T CB 1.663 70.533 68.868 0.002 0.000 1.002 128 T HN 1.121 nan 8.240 nan 0.000 0.532 129 c N 1.336 119.959 118.600 0.038 0.000 2.452 129 c HA 0.703 5.273 4.570 -0.000 0.000 0.379 129 c C 1.656 175.757 174.090 0.019 0.000 1.275 129 c CA 0.074 56.426 56.329 0.039 0.000 2.056 129 c CB -0.769 41.812 42.510 0.117 0.000 2.506 129 c HN 1.049 nan 8.230 nan 0.000 0.560 130 A N 2.940 125.757 122.820 -0.005 0.000 2.044 130 A HA 0.227 4.547 4.320 -0.000 0.000 0.213 130 A C 0.358 177.933 177.584 -0.015 0.000 1.169 130 A CA 0.877 52.910 52.037 -0.007 0.000 0.724 130 A CB -0.033 18.962 19.000 -0.008 0.000 0.840 130 A HN 0.861 nan 8.150 nan 0.000 0.463 131 D N -0.444 119.938 120.400 -0.030 0.000 2.478 131 D HA 0.444 5.084 4.640 -0.000 0.000 0.240 131 D C -0.749 175.501 176.300 -0.083 0.000 1.364 131 D CA 0.211 54.189 54.000 -0.037 0.000 0.987 131 D CB 1.198 41.989 40.800 -0.015 0.000 1.328 131 D HN 0.209 nan 8.370 nan 0.000 0.584 132 S N 1.854 117.486 115.700 -0.113 0.000 2.667 132 S HA 0.915 5.385 4.470 -0.000 0.000 0.292 132 S C -0.965 173.525 174.600 -0.184 0.000 1.126 132 S CA -0.805 57.232 58.200 -0.271 0.000 0.881 132 S CB 1.658 64.670 63.200 -0.314 0.000 1.132 132 S HN 0.500 nan 8.310 nan 0.000 0.492 133 Y N -1.800 118.242 120.300 -0.430 0.000 2.597 133 Y HA 0.856 5.406 4.550 -0.000 0.000 0.340 133 Y C -0.787 174.860 175.900 -0.423 0.000 1.097 133 Y CA -0.852 57.010 58.100 -0.398 0.000 1.037 133 Y CB 1.295 39.566 38.460 -0.315 0.000 1.305 133 Y HN 0.936 nan 8.280 nan 0.000 0.463 134 S N 1.829 117.394 115.700 -0.224 0.000 2.533 134 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 134 S C -2.276 172.217 174.600 -0.177 0.000 1.143 134 S CA -0.547 57.581 58.200 -0.121 0.000 0.891 134 S CB 0.693 63.904 63.200 0.019 0.000 1.105 134 S HN 0.566 nan 8.310 nan 0.000 0.468 135 F N 2.467 122.425 119.950 0.013 0.000 2.495 135 F HA 0.639 5.166 4.527 -0.000 0.000 0.327 135 F C -0.130 175.462 175.800 -0.346 0.000 1.103 135 F CA -0.648 57.204 58.000 -0.246 0.000 0.949 135 F CB 2.207 40.826 39.000 -0.634 0.000 1.142 135 F HN 0.339 nan 8.300 nan 0.000 0.457 136 V N 4.559 124.403 119.914 -0.117 0.000 2.384 136 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 136 V C -0.662 175.366 176.094 -0.110 0.000 1.020 136 V CA -0.712 61.538 62.300 -0.083 0.000 0.850 136 V CB 0.967 32.755 31.823 -0.059 0.000 0.987 136 V HN 0.455 nan 8.190 nan 0.000 0.436 137 F N 2.395 122.467 119.950 0.204 0.000 2.470 137 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 137 F C 0.526 176.573 175.800 0.412 0.000 1.072 137 F CA -0.480 57.686 58.000 0.276 0.000 0.989 137 F CB 2.138 41.183 39.000 0.075 0.000 1.193 137 F HN 0.415 nan 8.300 nan 0.000 0.481 138 S N 1.157 117.321 115.700 0.772 0.000 2.541 138 S HA 0.447 4.917 4.470 -0.000 0.000 0.280 138 S C 0.676 175.590 174.600 0.523 0.000 1.112 138 S CA -0.792 57.774 58.200 0.610 0.000 0.925 138 S CB 1.327 64.757 63.200 0.382 0.000 1.067 138 S HN 0.605 nan 8.310 nan 0.000 0.479 139 R N 1.568 122.200 120.500 0.219 0.000 2.148 139 R HA 0.098 4.438 4.340 -0.000 0.000 0.223 139 R C -0.005 176.370 176.300 0.124 0.000 1.088 139 R CA 0.631 56.663 56.100 -0.112 0.000 0.985 139 R CB -0.507 29.603 30.300 -0.317 0.000 0.880 139 R HN 0.649 nan 8.270 nan 0.000 0.451 140 D N 1.010 121.486 120.400 0.126 0.000 2.349 140 D HA 0.117 4.757 4.640 -0.000 0.000 0.232 140 D C -1.709 174.543 176.300 -0.081 0.000 1.071 140 D CA -2.408 51.602 54.000 0.017 0.000 0.832 140 D CB 1.938 42.744 40.800 0.009 0.000 1.086 140 D HN -0.094 nan 8.370 nan 0.000 0.504 141 P HA -0.080 nan 4.420 nan 0.000 0.228 141 P C 0.482 177.644 177.300 -0.230 0.000 1.151 141 P CA 0.469 63.168 63.100 -0.668 0.000 0.770 141 P CB 0.515 31.411 31.700 -1.340 0.000 0.786 142 N N -0.140 118.479 118.700 -0.135 0.000 2.467 142 N HA 0.121 4.861 4.740 -0.000 0.000 0.184 142 N C 1.217 176.731 175.510 0.008 0.000 1.106 142 N CA 1.102 54.124 53.050 -0.047 0.000 0.892 142 N CB 0.329 38.790 38.487 -0.043 0.000 0.969 142 N HN 0.230 nan 8.380 nan 0.000 0.454 143 G N 0.057 108.878 108.800 0.034 0.000 2.440 143 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.684 143 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.684 143 G C -1.174 173.774 174.900 0.080 0.000 1.309 143 G CA -0.931 44.210 45.100 0.069 0.000 0.931 143 G HN 0.056 nan 8.290 nan 0.000 0.612 144 L N 0.859 122.135 121.223 0.088 0.000 2.421 144 L HA 0.523 4.863 4.340 -0.000 0.000 0.263 144 L C -1.613 175.289 176.870 0.053 0.000 1.122 144 L CA -1.799 53.099 54.840 0.095 0.000 0.804 144 L CB 1.069 43.187 42.059 0.097 0.000 1.150 144 L HN 0.397 nan 8.230 nan 0.000 0.457 145 P HA 0.203 nan 4.420 nan 0.000 0.274 145 P C -2.177 175.128 177.300 0.008 0.000 1.246 145 P CA -1.247 61.872 63.100 0.032 0.000 0.795 145 P CB 0.171 31.897 31.700 0.043 0.000 1.006 146 P HA -0.216 nan 4.420 nan 0.000 0.216 146 P C 1.420 178.700 177.300 -0.035 0.000 1.153 146 P CA 1.420 64.509 63.100 -0.018 0.000 0.858 146 P CB 0.046 31.738 31.700 -0.012 0.000 0.789 147 E N -0.636 119.549 120.200 -0.024 0.000 2.077 147 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 147 E C 1.906 178.453 176.600 -0.089 0.000 0.989 147 E CA 1.291 57.669 56.400 -0.037 0.000 0.800 147 E CB -0.427 29.269 29.700 -0.006 0.000 0.746 147 E HN 0.086 nan 8.360 nan 0.000 0.452 148 A N 0.612 123.382 122.820 -0.084 0.000 1.898 148 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 148 A C 2.076 179.490 177.584 -0.283 0.000 1.181 148 A CA 1.575 53.477 52.037 -0.224 0.000 0.620 148 A CB -0.559 18.430 19.000 -0.019 0.000 0.819 148 A HN 0.273 nan 8.150 nan 0.000 0.442 149 Q N 0.248 119.965 119.800 -0.139 0.000 2.077 149 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 149 Q C 1.913 177.821 176.000 -0.152 0.000 0.989 149 Q CA 2.378 58.107 55.803 -0.123 0.000 0.853 149 Q CB -0.249 28.449 28.738 -0.066 0.000 0.907 149 Q HN 0.683 nan 8.270 nan 0.000 0.418 150 K N -0.391 119.929 120.400 -0.134 0.000 2.097 150 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 150 K C 2.072 178.580 176.600 -0.153 0.000 1.050 150 K CA 1.342 57.557 56.287 -0.120 0.000 0.938 150 K CB -0.117 32.332 32.500 -0.084 0.000 0.718 150 K HN 0.277 nan 8.250 nan 0.000 0.442 151 I N 0.626 121.066 120.570 -0.217 0.000 2.252 151 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 151 I C 2.178 178.135 176.117 -0.266 0.000 1.102 151 I CA 0.994 62.145 61.300 -0.248 0.000 1.385 151 I CB -0.233 37.546 38.000 -0.370 0.000 1.064 151 I HN -0.071 nan 8.210 nan 0.000 0.414 152 V N 0.790 120.498 119.914 -0.342 0.000 2.332 152 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 152 V C 2.646 178.618 176.094 -0.203 0.000 1.055 152 V CA 1.666 63.813 62.300 -0.256 0.000 1.038 152 V CB -0.767 30.915 31.823 -0.234 0.000 0.651 152 V HN 0.365 nan 8.190 nan 0.000 0.450 153 R N -0.066 120.324 120.500 -0.185 0.000 2.091 153 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 153 R C 2.279 178.505 176.300 -0.123 0.000 1.136 153 R CA 1.891 57.898 56.100 -0.155 0.000 0.959 153 R CB -0.777 29.451 30.300 -0.119 0.000 0.856 153 R HN 0.606 nan 8.270 nan 0.000 0.437 154 Q N 0.719 120.451 119.800 -0.114 0.000 2.084 154 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 154 Q C 1.907 177.851 176.000 -0.095 0.000 0.978 154 Q CA 1.577 57.327 55.803 -0.089 0.000 0.844 154 Q CB -0.024 28.666 28.738 -0.080 0.000 0.898 154 Q HN 0.047 nan 8.270 nan 0.000 0.426 155 R N 0.190 120.626 120.500 -0.108 0.000 2.081 155 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 155 R C 2.258 178.481 176.300 -0.128 0.000 1.131 155 R CA 1.672 57.707 56.100 -0.109 0.000 0.960 155 R CB -0.680 29.573 30.300 -0.077 0.000 0.856 155 R HN 0.560 nan 8.270 nan 0.000 0.436 156 Q N 0.564 120.293 119.800 -0.119 0.000 2.124 156 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 156 Q C 1.890 177.868 176.000 -0.037 0.000 0.977 156 Q CA 1.463 57.230 55.803 -0.060 0.000 0.850 156 Q CB -0.049 28.588 28.738 -0.169 0.000 0.901 156 Q HN 0.516 nan 8.270 nan 0.000 0.429 157 E N 0.780 120.941 120.200 -0.065 0.000 2.107 157 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 157 E C 1.765 178.314 176.600 -0.085 0.000 0.982 157 E CA 0.704 57.074 56.400 -0.050 0.000 0.809 157 E CB 0.052 29.727 29.700 -0.042 0.000 0.756 157 E HN 0.359 nan 8.360 nan 0.000 0.459 158 E N 0.566 120.690 120.200 -0.127 0.000 2.204 158 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 158 E C 1.686 178.052 176.600 -0.391 0.000 0.990 158 E CA 0.669 56.968 56.400 -0.168 0.000 0.821 158 E CB 0.059 29.667 29.700 -0.155 0.000 0.750 158 E HN 0.236 nan 8.360 nan 0.000 0.477 159 L N -0.509 120.406 121.223 -0.513 0.000 2.591 159 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 159 L C 0.384 177.034 176.870 -0.367 0.000 1.133 159 L CA -0.346 53.934 54.840 -0.935 0.000 0.880 159 L CB 0.068 41.724 42.059 -0.672 0.000 1.033 159 L HN 0.226 nan 8.230 nan 0.000 0.450 160 c N 0.097 118.617 118.600 -0.134 0.000 4.454 160 c HA -0.164 4.406 4.570 -0.000 0.000 0.298 160 c C 1.385 175.491 174.090 0.027 0.000 1.384 160 c CA 0.240 56.573 56.329 0.008 0.000 2.002 160 c CB -2.741 39.830 42.510 0.101 0.000 1.249 160 c HN 0.549 nan 8.230 nan 0.000 0.783 161 L N -1.320 119.926 121.223 0.037 0.000 3.086 161 L HA 0.211 4.551 4.340 -0.000 0.000 0.274 161 L C 2.314 179.309 176.870 0.209 0.000 1.184 161 L CA 0.722 55.605 54.840 0.072 0.000 1.002 161 L CB -0.386 41.692 42.059 0.031 0.000 1.383 161 L HN 0.389 nan 8.230 nan 0.000 0.582 162 A N 1.078 124.001 122.820 0.172 0.000 2.009 162 A HA -0.238 4.081 4.320 -0.000 0.000 0.222 162 A C 2.229 179.901 177.584 0.147 0.000 1.175 162 A CA 1.856 53.980 52.037 0.145 0.000 0.651 162 A CB -0.381 18.639 19.000 0.034 0.000 0.815 162 A HN 0.429 nan 8.150 nan 0.000 0.459 163 R N -1.035 119.523 120.500 0.098 0.000 2.317 163 R HA 0.085 4.425 4.340 -0.000 0.000 0.208 163 R C 0.896 177.232 176.300 0.060 0.000 0.914 163 R CA 0.584 56.723 56.100 0.065 0.000 1.060 163 R CB 0.109 30.427 30.300 0.031 0.000 1.015 163 R HN 0.672 nan 8.270 nan 0.000 0.498 164 Q N -0.556 119.281 119.800 0.061 0.000 2.188 164 Q HA 0.154 4.493 4.340 -0.000 0.000 0.212 164 Q C -0.826 175.099 176.000 -0.125 0.000 0.846 164 Q CA -0.074 55.699 55.803 -0.049 0.000 0.989 164 Q CB 0.634 29.298 28.738 -0.124 0.000 1.114 164 Q HN 0.247 nan 8.270 nan 0.000 0.488 165 Y N 1.175 121.444 120.300 -0.053 0.000 2.403 165 Y HA 0.413 4.962 4.550 -0.000 0.000 0.323 165 Y C 0.455 176.320 175.900 -0.059 0.000 1.226 165 Y CA -0.971 57.089 58.100 -0.067 0.000 1.235 165 Y CB 1.030 39.451 38.460 -0.065 0.000 1.248 165 Y HN -0.015 nan 8.280 nan 0.000 0.489 166 R N 0.926 121.489 120.500 0.105 0.000 2.744 166 R HA 0.629 4.969 4.340 -0.000 0.000 0.279 166 R C -2.002 174.325 176.300 0.046 0.000 0.977 166 R CA -1.076 55.048 56.100 0.041 0.000 0.906 166 R CB 1.066 31.359 30.300 -0.011 0.000 1.197 166 R HN 0.385 nan 8.270 nan 0.000 0.463 167 L N 2.195 123.432 121.223 0.023 0.000 2.439 167 L HA 0.252 4.592 4.340 -0.000 0.000 0.269 167 L C 0.056 176.923 176.870 -0.004 0.000 1.179 167 L CA -0.182 54.668 54.840 0.018 0.000 0.828 167 L CB 0.542 42.605 42.059 0.006 0.000 1.106 167 L HN 0.577 nan 8.230 nan 0.000 0.467 168 I N 3.501 124.072 120.570 0.001 0.000 2.362 168 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 168 I C -0.009 176.009 176.117 -0.166 0.000 0.994 168 I CA -0.660 60.602 61.300 -0.062 0.000 1.158 168 I CB 1.573 39.576 38.000 0.005 0.000 1.315 168 I HN 0.288 nan 8.210 nan 0.000 0.451 169 V N 4.454 124.234 119.914 -0.223 0.000 2.743 169 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 169 V C -0.217 175.634 176.094 -0.404 0.000 1.057 169 V CA -0.424 61.741 62.300 -0.224 0.000 1.006 169 V CB 1.641 33.376 31.823 -0.147 0.000 1.024 169 V HN 0.631 nan 8.190 nan 0.000 0.473 170 H N 4.225 123.308 119.070 0.023 0.000 2.866 170 H HA 0.374 4.930 4.556 -0.000 0.000 0.287 170 H C -0.177 175.172 175.328 0.035 0.000 1.106 170 H CA -0.067 56.008 56.048 0.045 0.000 1.396 170 H CB 0.917 30.704 29.762 0.041 0.000 1.469 170 H HN 0.989 nan 8.280 nan 0.000 0.500 171 N N 0.824 119.599 118.700 0.125 0.000 2.351 171 N HA 0.154 4.894 4.740 -0.000 0.000 0.254 171 N C 1.037 176.691 175.510 0.240 0.000 1.241 171 N CA -0.050 53.091 53.050 0.153 0.000 0.883 171 N CB 1.112 39.663 38.487 0.108 0.000 1.202 171 N HN 0.601 nan 8.380 nan 0.000 0.512 172 G N 0.985 109.911 108.800 0.210 0.000 2.205 172 G HA2 -0.415 3.544 3.960 -0.000 0.000 0.269 172 G HA3 -0.415 3.544 3.960 -0.000 0.000 0.269 172 G C 0.500 175.528 174.900 0.213 0.000 0.977 172 G CA 0.776 45.986 45.100 0.183 0.000 0.652 172 G HN 0.443 nan 8.290 nan 0.000 0.539 173 Y N -0.362 119.966 120.300 0.046 0.000 2.228 173 Y HA -0.079 4.471 4.550 0.000 0.000 0.285 173 Y C 2.358 178.279 175.900 0.034 0.000 1.178 173 Y CA 1.134 59.253 58.100 0.032 0.000 1.202 173 Y CB -0.353 38.120 38.460 0.021 0.000 0.974 173 Y HN 0.488 nan 8.280 nan 0.000 0.527 174 c N 0.000 118.719 118.600 0.198 0.000 2.653 174 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 174 c CA 0.000 56.404 56.329 0.125 0.000 1.963 174 c CB 0.000 42.580 42.510 0.117 0.000 2.134 174 c HN 0.000 nan 8.230 nan 0.000 0.568